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#$Date: 2016-02-16 14:49:47 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/00/9010074.cif $
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#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9010074
loop_
_publ_author_name
'Redhammer, G. J.'
'Amthauer, G.'
'Roth, G.'
'Tippelt, G.'
'Lottermoser, W.'
_publ_section_title
;Single crystal X-ray diffraction and temperature dependent 57Fe Mossbauer
 spectroscopy on the hedenbergite - aegirine (Ca,Na)(Fe2+,Fe3+)Si2O6 solid
 solution Locality: synthetic Sample: Hd21, T = 100K
;
_journal_name_full               'American Mineralogist'
_journal_page_first              1271
_journal_page_last               1292
_journal_paper_doi               10.2138/am.2006.2173
_journal_volume                  91
_journal_year                    2006
_chemical_formula_sum            'Ca Fe O6 Si2'
_chemical_name_mineral           Hedenbergite
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.664
_cell_angle_gamma                90
_cell_length_a                   9.8357
_cell_length_b                   9.0078
_cell_length_c                   5.2408
_cell_volume                     449.200
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    3.668
_cod_original_formula_sum        'Ca Fe Si2 O6'
_cod_database_code               9010074
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2+y,z
x,-y,1/2+z
1/2+x,1/2-y,1/2+z
-x,y,1/2-z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca2 0.00000 0.30120 0.25000 0.00360
Fe1 0.00000 0.90820 0.25000 0.00250
Si 0.28790 0.09280 0.23210 0.00220
O1 0.11950 0.09090 0.15230 0.00380
O2 0.36310 0.24670 0.32410 0.00470
O3 0.35040 0.02060 0.99120 0.00370